MMsINC Database Search


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MMsINC code: MMs02545973

Type: Neutral
Formula: C₁₁H₉F₃N₄

SMILES:

Fc1ccc(cc1)-c1nc(nc(c1)C(F)F)NN

InChI:

InChI=1/C11H9F3N4/c12-7-3-1-6(2-4-7)8-5-9(10(13)14)17-11(16-8)18-15/h1-5,10H,15H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0792 kcal/mol

Physical Properties
Molecular Weight: 254.215 g/mol	logS: -3.93504	SlogP: 2.6014	Reactive groups: 0

Topological Properties
Globularity: 0.00984019	Sterimol/B1: 2.13029	Sterimol/B2: 2.56012	Sterimol/B3: 2.90357
Sterimol/B4: 6.51202	Sterimol/L: 13.3207

Surface and Volume Properties
Accessible surface: 435.908	Positive charged surface: 220.881	Negative charged surface: 209.492	Volume: 207
Hydrophobic surface: 233.598	Hydrophilic surface: 202.31

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.